#Tetramethyl-Benzoquinone  (Q-)      
#Agnes 7.9.08  
CONFLIST TET        TETBK TET01 TET-1 TETDM

NATOM    TETDM      0
NATOM    TETBK      0
NATOM    TET01      24
NATOM    TET-1      24

IATOM    TET01  C6  0
IATOM    TET01  C5  1
IATOM    TET01  CM6  2
IATOM    TET01  CM3 3
IATOM    TET01  C4  4
IATOM    TET01  C1  5
IATOM    TET01  C2  6
IATOM    TET01  C3  7
IATOM    TET01  CM5 8
IATOM    TET01  O1  9
IATOM    TET01  O4  10
IATOM    TET01  CM2 11
IATOM    TET01 2H1  12
IATOM    TET01 2H2  13
IATOM    TET01 2H3  14
IATOM    TET01 5H1  15
IATOM    TET01 5H2  16
IATOM    TET01 5H3  17
IATOM    TET01 3H1  18
IATOM    TET01 3H2  19
IATOM    TET01 3H3  20
IATOM    TET01 6H1  21 
IATOM    TET01 6H2  22
IATOM    TET01 6H3  23
IATOM    TET-1  C6  0
IATOM    TET-1  C5  1
IATOM    TET-1  CM6  2
IATOM    TET-1  CM3 3
IATOM    TET-1  C4  4
IATOM    TET-1  C1  5
IATOM    TET-1  C2  6
IATOM    TET-1  C3  7
IATOM    TET-1  CM5 8
IATOM    TET-1  O1  9
IATOM    TET-1  O4  10
IATOM    TET-1  CM2 11
IATOM    TET-1 2H1  12
IATOM    TET-1 2H2  13
IATOM    TET-1 2H3  14
IATOM    TET-1 5H1  15
IATOM    TET-1 5H2  16
IATOM    TET-1 5H3  17
IATOM    TET-1 3H1  18
IATOM    TET-1 3H2  19
IATOM    TET-1 3H3  20
IATOM    TET-1 6H1  21
IATOM    TET-1 6H2  22
IATOM    TET-1 6H3  23

ATOMNAME TET01    0  C6 
ATOMNAME TET01    1  C5 
ATOMNAME TET01    2  CM6 
ATOMNAME TET01    3  CM3 
ATOMNAME TET01    4  C4 
ATOMNAME TET01    5  C1 
ATOMNAME TET01    6  C2 
ATOMNAME TET01    7  C3 
ATOMNAME TET01    8  CM5 
ATOMNAME TET01    9  O1 
ATOMNAME TET01   10  O4 
ATOMNAME TET01   11  CM2 
ATOMNAME TET01   12 2H1
ATOMNAME TET01   13 2H2
ATOMNAME TET01   14 2H3
ATOMNAME TET01   15 5H1
ATOMNAME TET01   16 5H2
ATOMNAME TET01   17 5H3
ATOMNAME TET01   18 3H1
ATOMNAME TET01   19 3H2
ATOMNAME TET01   20 3H3
ATOMNAME TET01   21 6H1
ATOMNAME TET01   22 6H2
ATOMNAME TET01   23 6H3
ATOMNAME TET-1    0  C6
ATOMNAME TET-1    1  C5
ATOMNAME TET-1    2  CM6
ATOMNAME TET-1    3  CM3
ATOMNAME TET-1    4  C4
ATOMNAME TET-1    5  C1
ATOMNAME TET-1    6  C2
ATOMNAME TET-1    7  C3
ATOMNAME TET-1    8  CM5
ATOMNAME TET-1    9  O1
ATOMNAME TET-1   10  O4
ATOMNAME TET-1   11  CM2
ATOMNAME TET-1   12 2H1
ATOMNAME TET-1   13 2H2
ATOMNAME TET-1   14 2H3
ATOMNAME TET-1   15 5H1
ATOMNAME TET-1   16 5H2
ATOMNAME TET-1   17 5H3
ATOMNAME TET-1   18 3H1
ATOMNAME TET-1   19 3H2
ATOMNAME TET-1   20 3H3
ATOMNAME TET-1   21 6H1
ATOMNAME TET-1   22 6H2
ATOMNAME TET-1   23 6H3


#1.Basic conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   TET01      0
PROTON   TET-1      0
PKA      TET01      0.0
PKA      TET-1      0.0
ELECTRON TET01      0
ELECTRON TET-1      1
EM       TET01      0.0
EM       TET-1      -255 
RXN      TET01      -1.533
RXN      TET-1      -13.281

#2.Structure connectivity
#NEUTRAL-----------
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|
CONNECT  TET01  C6  sp2        0    C5   0    C1   0    CM6
CONNECT  TET01  C5  sp2        0    C6   0    C4   0    CM5
CONNECT  TET01  CM6 sp3        0    C6   0   6H1   0   6H2   0   6H3
CONNECT  TET01  CM3 sp3        0    C3   0   3H1   0   3H2   0   3H3
CONNECT  TET01  C4  sp2        0    C5   0    C3   0    O4
CONNECT  TET01  C1  sp2        0    C6   0    C2   0    O1
CONNECT  TET01  C2  sp2        0    C1   0    C3   0    CM2
CONNECT  TET01  C3  sp2        0    C4   0    C2   0    CM3
CONNECT  TET01  CM5 sp3        0    C5   0   5H1   0   5H2   0   5H3  
CONNECT  TET01  CM2 sp3        0    C2   0   2H1   0   2H2   0   2H3   
CONNECT  TET01  O1  s          0    C1
CONNECT  TET01  O4  s          0    C4
CONNECT  TET01 2H1  s          0    CM2
CONNECT  TET01 2H2  s          0    CM2
CONNECT  TET01 2H3  s          0    CM2
CONNECT  TET01 5H1  s          0    CM5
CONNECT  TET01 5H2  s          0    CM5
CONNECT  TET01 5H3  s          0    CM5
CONNECT  TET01 3H1  s          0    CM3
CONNECT  TET01 3H2  s          0    CM3
CONNECT  TET01 3H3  s          0    CM3
CONNECT  TET01 6H1  s          0    CM6
CONNECT  TET01 6H2  s          0    CM6
CONNECT  TET01 6H3  s          0    CM6

CONNECT  TET-1  C6  sp2        0    C5   0    C1   0    CM6
CONNECT  TET-1  C5  sp2        0    C6   0    C4   0    CM5
CONNECT  TET-1  CM6 sp3        0    C6   0   6H1   0   6H2   0   6H3
CONNECT  TET-1  CM3 sp3        0    C3   0   3H1   0   3H2   0   3H3
CONNECT  TET-1  C4  sp2        0    C5   0    C3   0    O4
CONNECT  TET-1  C1  sp2        0    C6   0    C2   0    O1
CONNECT  TET-1  C2  sp2        0    C1   0    C3   0    CM2
CONNECT  TET-1  C3  sp2        0    C4   0    C2   0    CM3
CONNECT  TET-1  CM5 sp3        0    C5   0   5H1   0   5H2   0   5H3
CONNECT  TET-1  CM2 sp3        0    C2   0   2H1   0   2H2   0   2H3
CONNECT  TET-1  O1  s          0    C1
CONNECT  TET-1  O4  s          0    C4
CONNECT  TET-1 2H1  s          0    CM2
CONNECT  TET-1 2H2  s          0    CM2
CONNECT  TET-1 2H3  s          0    CM2
CONNECT  TET-1 5H1  s          0    CM5
CONNECT  TET-1 5H2  s          0    CM5
CONNECT  TET-1 5H3  s          0    CM5
CONNECT  TET-1 3H1  s          0    CM3
CONNECT  TET-1 3H2  s          0    CM3
CONNECT  TET-1 3H3  s          0    CM3
CONNECT  TET-1 6H1  s          0    CM6
CONNECT  TET-1 6H2  s          0    CM6
CONNECT  TET-1 6H3  s          0    CM6


#de-protonated---------
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|

#3.Atom Parameters: Partial charges and Radii
#23456789A123456789B123456789C
RADIUS   TET    C6  1.60
RADIUS   TET    C5  1.60
RADIUS   TET    CM6 1.60
RADIUS   TET    CM3 1.60
RADIUS   TET    C4  1.60
RADIUS   TET    C1  1.60
RADIUS   TET    C2  1.60
RADIUS   TET    C3  1.60
RADIUS   TET    O1  1.40
RADIUS   TET    O4  1.40
RADIUS   TET    CM5 1.60
RADIUS   TET    CM2 1.60
RADIUS   TET   2H1  1.00
RADIUS   TET   2H2  1.00
RADIUS   TET   2H3  1.00
RADIUS   TET   5H1  1.00
RADIUS   TET   5H2  1.00
RADIUS   TET   5H3  1.00
RADIUS   TET   3H1  1.00
RADIUS   TET   3H2  1.00
RADIUS   TET   3H3  1.00
RADIUS   TET   6H1  1.00
RADIUS   TET   6H2  1.00
RADIUS   TET   6H3  1.00


#NEUTRAL------
#23456789A123456789B123456789C
# opt ub3lyp/6-31++g(d,p)  nosymm pop=chelpg scf(maxcycle=200)   gk 7.31.06
CHARGE   TET01  O1  -0.45
CHARGE   TET01  C1   0.51
CHARGE   TET01  C4   0.51
CHARGE   TET01  O4  -0.45
CHARGE   TET01  C2  -0.13
CHARGE   TET01  CM2  0.07
CHARGE   TET01  C3  -0.13
CHARGE   TET01  CM5  0.07
CHARGE   TET01  C5  -0.13
CHARGE   TET01  CM3  0.07
CHARGE   TET01  C6  -0.13
CHARGE   TET01  CM6  0.07
CHARGE   TET01 2H1   0.01
CHARGE   TET01 2H2   0.01
CHARGE   TET01 2H3   0.01
CHARGE   TET01 5H1   0.01
CHARGE   TET01 5H2   0.01
CHARGE   TET01 5H3   0.01
CHARGE   TET01 3H1   0.01
CHARGE   TET01 3H2   0.01
CHARGE   TET01 3H3   0.01
CHARGE   TET01 6H1   0.01
CHARGE   TET01 6H2   0.01
CHARGE   TET01 6H3   0.01

# opt ub3lyp/6-31++g(d,p)  nosymm pop=chelpg scf(maxcycle=200)   Agnes 7.9.08
CHARGE   TET-1  O1  -0.60
CHARGE   TET-1  C1   0.37
CHARGE   TET-1  C4   0.37
CHARGE   TET-1  O4  -0.60
CHARGE   TET-1  C2  -0.16 
CHARGE   TET-1  CM2  0.20
CHARGE   TET-1  C3  -0.15 
CHARGE   TET-1  CM5  0.20
CHARGE   TET-1  C5  -0.16
CHARGE   TET-1  CM3  0.17
CHARGE   TET-1  C6  -0.15 
CHARGE   TET-1  CM6  0.17
CHARGE   TET-1 2H1  -0.06 
CHARGE   TET-1 2H2  -0.06 
CHARGE   TET-1 2H3  -0.06 
CHARGE   TET-1 5H1  -0.06 
CHARGE   TET-1 5H2  -0.06 
CHARGE   TET-1 5H3  -0.06 
CHARGE   TET-1 3H1  -0.05
CHARGE   TET-1 3H2  -0.05 
CHARGE   TET-1 3H3  -0.05 
CHARGE   TET-1 6H1  -0.05 
CHARGE   TET-1 6H2  -0.05 
CHARGE   TET-1 6H3  -0.05 
 
#TORSION  TET    HO2  O2   C2   C3   f      1.800         2    180.00

#ParaNam|Res  |Atom|Param/toggle
TRANS    TET          t

